(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid

C94H86ClF5N18O15S3 — CID 162101176

About (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 162101176) has the molecular formula C94H86ClF5N18O15S3 and a molecular weight of 1934.48 g/mol. Its IUPAC name is (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid
• PubChem CID: 162101176
• Molecular Formula: C94H86ClF5N18O15S3
• Molecular Weight: 1934.48 g/mol
• Exact Mass: 1932.53
• IUPAC Name: (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid
• SMILES: COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl
• InChI: InChI=1S/C32H30F2N6O5S.C31H28ClFN6O5S.C31H28F2N6O5S/c1-18-22(8-9-23(33)27(18)34)28-26(31(43)45-2)24(36-29(37-28)30-35-11-14-46-30)17-38-12-13-39-21(15-38)16-40(32(39)44)20-6-3-19(4-7-20)5-10-25(41)42;1-44-30(42)25-23(35-28(29-34-11-14-45-29)36-27(25)21-3-2-4-22(33)26(21)32)17-37-12-13-38-20(15-37)16-39(31(38)43)19-8-5-18(6-9-19)7-10-24(40)41;1-44-30(42)26-24(35-28(29-34-10-13-45-29)36-27(26)19-5-8-22(32)23(33)14-19)17-37-11-12-38-21(15-37)16-39(31(38)43)20-6-2-18(3-7-20)4-9-25(40)41/h3-11,14,21,28H,12-13,15-17H2,1-2H3,(H,36,37)(H,41,42);2-11,14,20,27H,12-13,15-17H2,1H3,(H,35,36)(H,40,41);2-10,13-14,21,27H,11-12,15-17H2,1H3,(H,35,36)(H,40,41)/b10-5+;10-7+;9-4+/t21-,28-;20-,27-;21-,27-/m000/s1
• InChIKey: ZEXCBZWQWNVHAE-BQXNUKIZSA-N
• XLogP: 11.81
• TPSA: 383.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1934.48
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 162101176) is (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid is COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C.COC(=O)C1=C(CN2CCN3C(=O)N(c4ccc(/C=C/C(=O)O)cc4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl.

What is the InChIKey of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid?

The InChIKey is ZEXCBZWQWNVHAE-BQXNUKIZSA-N. The full InChI is InChI=1S/C32H30F2N6O5S.C31H28ClFN6O5S.C31H28F2N6O5S/c1-18-22(8-9-23(33)27(18)34)28-26(31(43)45-2)24(36-29(37-28)30-35-11-14-46-30)17-38-12-13-39-21(15-38)16-40(32(39)44)20-6-3-19(4-7-20)5-10-25(41)42;1-44-30(42)25-23(35-28(29-34-11-14-45-29)36-27(25)21-3-2-4-22(33)26(21)32)17-37-12-13-38-20(15-37)16-39(31(38)43)19-8-5-18(6-9-19)7-10-24(40)41;1-44-30(42)26-24(35-28(29-34-10-13-45-29)36-27(26)19-5-8-22(32)23(33)14-19)17-37-11-12-38-21(15-37)16-39(31(38)43)20-6-2-18(3-7-20)4-9-25(40)41/h3-11,14,21,28H,12-13,15-17H2,1-2H3,(H,36,37)(H,41,42);2-11,14,20,27H,12-13,15-17H2,1H3,(H,35,36)(H,40,41);2-10,13-14,21,27H,11-12,15-17H2,1H3,(H,35,36)(H,40,41)/b10-5+;10-7+;9-4+/t21-,28-;20-,27-;21-,27-/m000/s1.

What are the key properties of (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 1934.48 g/mol, XLogP of 11.81, 24 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(8aS)-7-[[(4R)-4-(2-chloro-3-fluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid;(E)-3-[4-[(8aS)-7-[[(4S)-4-(3,4-difluorophenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 162101176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).